1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one

C21H18Cl2F3NO2S — CID 149219857

IUPAC1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(SCC(=O)CCC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H18Cl2F3NO2S/c1-20(14-8-15(22)10-16(23)9-14)11-19(27-29-20)13-2-4-18(5-3-13)30-12-17(28)6-7-21(24,25)26/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyXIFOUEAAPXNNMH-UHFFFAOYSA-N
MW476.35 g/mol
LogP7.04
Rot. Bonds7

About 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one

1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one (PubChem CID 149219857) has the molecular formula C21H18Cl2F3NO2S and a molecular weight of 476.35 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
PubChem CID149219857
Molecular FormulaC21H18Cl2F3NO2S
Molecular Weight476.35 g/mol
Exact Mass475.04
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(SCC(=O)CCC(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H18Cl2F3NO2S/c1-20(14-8-15(22)10-16(23)9-14)11-19(27-29-20)13-2-4-18(5-3-13)30-12-17(28)6-7-21(24,25)26/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyXIFOUEAAPXNNMH-UHFFFAOYSA-N
XLogP7.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 147310125
4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
CID 118052673
4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052613
4-[2-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052654
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]butan-1-one
CID 58079756
1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
CID 58079789
methyl 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 58338620
tert-butyl 5-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2,3-dihydroindole-1-carboxylate
CID 163431571
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423
1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoyl]imidazolidin-4-one
CID 118052669
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-N-(ethylcarbamoyl)-2-methylbenzamide
CID 59363948

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one (CID 149219857) is 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one is CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(SCC(=O)CCC(F)(F)F)cc2)=NO1.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
The InChIKey is XIFOUEAAPXNNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO2S/c1-20(14-8-15(22)10-16(23)9-14)11-19(27-29-20)13-2-4-18(5-3-13)30-12-17(28)6-7-21(24,25)26/h2-5,8-10H,6-7,11-12H2,1H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one?
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one has a molecular weight of 476.35 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 149219857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).